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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_856_bgbmin.cif
# energy = 4.147737
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7076
_cell_length_b           5.7076
_cell_length_c           12.7606
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63945 0.00000 0.10154
O O_11_1 0.79327 0.79327 0.16667
O O_11_2 0.79212 0.00000 0.00000
O O_11_3 0.74502 0.25498 0.16667
O O_11_4 0.61250 0.22500 0.00000

_iza_sc_Energy_eV_TO2 = 4.147737

_iza_sc_FrameworkDensity = 33.333060

_iza_sc_avgTD10 = 1471.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 80 132 195 258 323 404 499 606 718 829 949

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10_{2}.6_{2}.10_{14}

#MMJT_TO_anneal_parms 9 5.707587375 12.760576339 0.639452172 0.000001607 0.101539946 0.793274214 0.792115004 0.254984498 0.224998781 4.147736628
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 17 0
# 0 19 0
# 0 28 0
# 0 34 0

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181_1_856 Dupes Run TOTOPOL

CIF file